1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol

C24H26N2O4S — CID 28685301

About 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol

1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol (PubChem CID 28685301) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol
• PubChem CID: 28685301
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol
• SMILES: COc1cccc(-c2cc(CC3(O)CCN(Cc4cc(C#CCO)cs4)CC3)on2)c1
• InChI: InChI=1S/C24H26N2O4S/c1-29-20-6-2-5-19(13-20)23-14-21(30-25-23)15-24(28)7-9-26(10-8-24)16-22-12-18(17-31-22)4-3-11-27/h2,5-6,12-14,17,27-28H,7-11,15-16H2,1H3
• InChIKey: QIWHHPYLPIGWKH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol (CID 28685301) is 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol is COc1cccc(-c2cc(CC3(O)CCN(Cc4cc(C#CCO)cs4)CC3)on2)c1.

What is the InChIKey of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol?

The InChIKey is QIWHHPYLPIGWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-29-20-6-2-5-19(13-20)23-14-21(30-25-23)15-24(28)7-9-26(10-8-24)16-22-12-18(17-31-22)4-3-11-27/h2,5-6,12-14,17,27-28H,7-11,15-16H2,1H3.

What are the key properties of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol?

1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol has a molecular weight of 438.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 28685301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).